UCSF

ZINC03776671

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 21 Yes

Popular Name: adol adol

Find On: PubMed — Wikipedia — Google

CAS Number: 60719-85-9

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 -0.04 -38.05 2 2 1 24 286.439 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4150135; US4419517 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 150 0.45 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 150 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 150 0.45 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 150 0.45 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 150 0.45 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 4.2 0.56 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 150 0.45 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 150 0.45 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 150 0.45 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 4.2 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )